Skip to content

Latest commit

 

History

9 Commits

Folders and files

NameName
Last commit message
Last commit date
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Ooh for goodness sake, GRO-Up

Hate GROMACS' convoluted simulation setup process? This is a simple bash program to generate topology, box + solvate, add ions, minimise energy and equilibriate with nvt + npt.

To use, dump all the PDBs you want to prepare into /PDBs, run setup.sh in /scripts and see output in /results

About

Shell script to prepare protein PDBs for GROMACS molecular dynamics simulations, with SLURM script included to run md with hpc

Topics

Resources

Stars

1 star

Watchers

1 watching

Forks

Releases

Packages

Contributors

Languages